PES Scans
Another feature of xtb is its ability to perform PES scans, such as along specific distances and angles.
For this, an additional input file is required containing that first constrains certain bonds, angles, or atoms and then changes these constrains step-wise while optimizing the rest of the structure.
An example is given in the following. For details beyond that, please refer to the documentation.
Exercise
As an example, we will conduct a constrained distance scan to disentangle a molecular muscle.
In addition to the molecularmuscle.xyz structure file, you will need two additional input files: the xtb.inp input file and a .CHRG file to define the total charge.
xtb molecularmuscle.xyz -I xtb.inp --gfnff --opt --alpb dmso > scan.out &
370
energy: -58.303957919913 gnorm: 0.000579658641 xtb: 6.6.1 (8d0f1dd)
C 3.61588330064819 2.15147219316245 -3.69155225288767
N 2.77751226085977 2.67551930918829 -4.76540957797111
C 5.44985953627584 3.84673182965303 -3.79409726391586
C 4.46949509035393 3.20489252261065 -3.06781720914392
C 6.19972751805459 4.85488908879157 -3.22327217803083
C 5.98207420615094 5.25416175258713 -1.91307958579113
C 4.99755917138304 4.58529362176151 -1.14473572471415
C 4.25600566801086 3.58582166284299 -1.75295423560772
H 6.95052700630830 5.36994615111356 -3.79643653491303
O 6.73757695342863 6.31536991916532 -1.37769715310760
O 4.87017377605656 4.96103150727433 0.19647943839274
H 3.49328370528404 3.07414532382711 -1.20092983936192
H 4.94487222778351 3.16515358064816 2.41735581424047
H 3.51067910201107 5.01341206074458 1.69493229916765
H 6.96112235407167 0.93211207420573 1.93280582003750
C 4.29964053179917 2.99899639409985 1.54758991703243
C 3.84654836363875 4.31159473800283 0.92360792660480
H 3.43824412306754 2.43319685169579 1.91650949365379
H 9.18815757851843 2.30934996636902 5.19970070323232
H 9.03206925364058 9.71392419189632 0.16815672013997
H 6.46964531511300 3.50592848119102 0.34583446441945
O 6.74702756915805 2.72984804761873 2.87373009220832
C 7.14220027649666 1.99342357937814 1.73330265587728
O 7.58743808146050 8.39028694109575 0.72399828066950
H 8.45457423262818 9.15348255893605 3.12497567414087
H 5.61054228203235 6.79947049916969 0.24762257294826
H 6.65153548513017 2.67023349054088 4.87805146903345
C 6.35415003637939 2.43248743259934 0.51342954445416
C 8.73440362193794 2.71346880966601 4.28779031653223
C 8.34429369460634 9.55787651340232 1.00684444275083
C 7.29559067222792 2.26154762970975 4.09164784465500
H 2.98951757410708 4.17745720291849 0.25871315953200
O 4.97533455562649 2.15742840717557 0.63902494915315
C 9.12808634268089 9.42418144963275 2.30642865900280
C 5.94562791079080 7.26442761291689 -0.68524555257906
H 7.88633988686397 3.15709529778735 6.64289292821290
O 10.11941298961275 8.41908069794013 2.20671449541552
C 8.28035944273280 4.15540307976115 6.69387832166005
H 8.21827331188438 2.14101020651763 1.58703488085866
O 8.85076269934773 4.12945756560077 4.29948766850280
H 9.35797000210663 2.37111307585995 3.45502716468260
C 8.79709863766626 4.75185002556878 5.55395318043287
C 8.24736451797861 4.82918705099572 7.89734598899046
C 6.71244803863947 8.54713278539682 -0.38320945947063
H 7.84152583855626 4.34734456081537 8.77260971368378
H 9.61214481260471 8.63190506949044 4.91769035914299
H 7.65436707005810 10.40907238039978 1.04783671733570
H 6.70115640534008 1.92260047861749 -0.39256068542566
C 8.72721596610571 6.11390826450880 7.98138383471759
C 9.29361439307352 6.08066082136516 5.64052389380236
H 6.02803585944041 9.37061820867193 -0.14565535557349
C 9.24455170295790 6.73449483801185 6.86257478685395
O 9.79822401949357 6.65165599636061 4.46419402092742
H 7.19308512053922 1.17090655660386 4.12624652030132
H 9.62371420899720 10.36652015060560 2.56827948818371
H 8.69668013202064 6.63953851482489 8.92257259028229
C 10.39060887422162 7.93131160355420 4.60076077156889
H 5.06177287037049 7.45986255943381 -1.30544214200305
C 11.02666841201196 8.37988229238519 3.29424700225506
H 9.60719222815378 7.74288493913127 6.94559632781780
H 7.31200767291230 8.83772785104605 -1.25281877247261
H 11.50410193965557 9.36324090931259 3.38131653021736
H 11.80488437668173 7.66540049166102 3.00086657246284
H 11.14320190375245 7.86853699851801 5.39563190375584
H 5.59235462806016 3.56571116306410 -4.82334847909143
H 2.98335247072844 1.68967375842246 -2.93065156672096
H 4.21610886505814 1.34537017240285 -4.11881337552667
C 1.39079895044862 3.04918043110515 -4.50293707238756
C 0.39891000625114 1.99762608002019 -4.98626293541585
H 1.20884454930429 4.01636559295000 -4.97978029502510
H 1.28105675429448 3.20067227707085 -3.42515424954225
C 0.71815456542481 0.58236641995314 -4.45844327044791
H 0.37854458308117 1.99117019060097 -6.08296978768660
H -0.61260461611543 2.28869661564529 -4.67785847280312
C -0.51176344605447 -0.24445938626868 -4.05666087098704
H 1.35705574073552 0.66862346516061 -3.57326542982289
H 1.33102640719450 0.04447161197117 -5.19275848134057
C -1.11890227536666 0.22205520409086 -2.72651483218309
H -0.22599884845637 -1.29905695228097 -3.95975463171577
H -1.26529863444326 -0.22056623860567 -4.85169473077523
C -2.10138391796951 -0.77749993649958 -2.10280254528912
H -1.60144866982378 1.19836565794403 -2.85150958433925
H -0.30702481322155 0.40111570863779 -2.00966566254403
C -2.30768335174474 -0.53220158753229 -0.64776539915463
H -1.71418588753816 -1.79604346210792 -2.22174610396952
H -3.05934183596545 -0.76478923779412 -2.63219416765354
C -1.56231275577141 -1.03693754502567 0.35464417037075
N -2.08087478206572 -0.48523768032347 1.51614691538019
H -0.79035135325173 -1.78199658538119 0.28964313119751
N -3.10303831015336 0.29836758662593 1.30011150062485
N -3.23271764871588 0.30344994177819 -0.00366586741864
C -4.22233872321621 1.12162928686717 -0.69155065965117
H -4.02497765412132 1.16552185846180 -1.75861025939981
H -4.17815188416523 2.13514399158902 -0.29625338895254
H -5.21868394951488 0.72157016436008 -0.52598919292142
C 3.29068628595253 2.77862955216189 -6.05338823358532
O 2.41936306110776 3.24467149827109 -6.99727638206933
O 4.44685438891519 2.46176985086530 -6.27279996695464
C 2.97572061738100 3.33572937904763 -8.33072530775144
C 3.39058027596765 1.93784202509336 -8.80655282885336
H 3.79319070235156 1.96482165775496 -9.81778093619498
H 2.53596577204951 1.26440927577326 -8.79092659617448
H 4.15028120154754 1.52786161494018 -8.14363264284445
C 1.87086336096334 3.88904625704926 -9.24362024932758
H 1.55693191931284 4.87323232069026 -8.90140537403924
H 0.99966223573605 3.23718228105351 -9.21995983017952
H 2.21205123037394 3.97418186695274 -10.27418685336369
C 4.17248201448029 4.29605117890893 -8.32919182317494
H 4.95883436803030 3.91406593682545 -7.68082007650395
H 3.87387397829611 5.27258866770624 -7.95267103266085
H 4.58264028172513 4.41999829883078 -9.33012633500427
C -1.62913482963459 -0.86831372518688 2.85119661809480
C -2.56628079971682 -1.89191467821298 3.45468576615548
H -1.60589772211952 0.03378383799092 3.46445163320344
H -0.60342733041908 -1.24714493055801 2.80516648583172
C -2.23461912959123 -2.19739584134852 4.92123137292729
H -2.55263260220217 -2.80558520353567 2.84867531984503
H -3.59708543317431 -1.51407159365194 3.37931241350957
C -2.82818622456926 -3.52138821044121 5.41494291875562
H -2.57707875963359 -1.35679988576327 5.53767727016809
H -1.14726196759071 -2.21515246775055 5.05421110169434
C -1.99125094975283 -4.71518702980737 4.96570646945079
H -3.85237679446317 -3.62041802732849 5.03860805037204
H -2.90887349197167 -3.52454496565341 6.50873137760474
C -2.55453227125972 -6.07806779953134 5.35201575468304
H -0.98115444067374 -4.62043973993356 5.38110895242297
H -1.84943811595421 -4.68658838744460 3.87947445848908
N -1.54011128809858 -7.10019073267255 5.15239372983681
H -3.42097298230698 -6.32972024346523 4.73124206422098
H -2.89519030902062 -6.08935234577156 6.39333133212816
C -1.07828790548732 -7.34247383273555 3.86429457392839
H -0.90813944897651 -7.19086578879091 5.94664547704564
C 0.30755861488542 -7.76720518251968 3.64578523934390
O -1.80002914078483 -7.12208484052240 2.89977670190884
C 0.73723558382285 -8.01919155084448 2.34195909393787
C 2.05469189143796 -8.24997674222509 2.08396213424967
H 0.01295462456469 -7.99085725879707 1.54539184168861
C 1.25372805549631 -7.79711175455505 4.67408474682030
C 2.56301505376163 -8.02741661598201 4.38320069714788
N 2.95424471286606 -8.22654915029270 3.10284136171655
H 2.41190113125583 -8.41939731487436 1.08229226960405
H 0.96572636758760 -7.59709797521005 5.68944662499907
H 3.32583017606749 -8.00796780062457 5.14419422029917
C 4.39743919322433 -8.27856586114202 2.81299097397489
O 5.16772565456186 -8.55293654266399 4.01109859213820
C 4.84659402386937 -6.96725049763708 2.11714035040207
H 4.58697354830681 -9.12998181307833 2.14478865250384
C 4.68000202594455 -5.79534778917292 3.12616652094099
H 4.22818932902698 -6.76819437712252 1.22773099346631
O 6.16666087882263 -7.09718259359501 1.64217239435923
C 6.05779394303383 -7.50553378877968 4.44018920514051
C 5.33707696112107 -6.13181395665925 4.49879451880339
H 6.07469655650712 -5.34555098529185 4.73298343403450
O 4.37494357948344 -6.12709543123583 5.54230857016265
H 3.60364794128545 -5.68232947134630 3.32517885733289
O 5.06489762658625 -4.54087636660895 2.57491451270309
H 6.85935167720217 -7.44616194359071 3.68620081031909
C 6.64425529364309 -7.85622778842848 5.80344419254973
H 7.18397313876907 -8.81036754843725 5.77830257504921
H 5.82406850898924 -7.94483222381248 6.52672199231259
O 7.52867929939955 -6.85718475656812 6.25608563705239
C 7.21565274680795 -6.45922341778568 7.52117255392908
O 6.35541100635208 -6.96833690273036 8.20410572976768
C 7.98087979682531 -5.28918576522095 8.03876163283736
H 7.46825500712506 -4.36639577592096 7.76884087852110
H 8.98088735928086 -5.26644069369925 7.60853649415416
H 8.06341168688884 -5.33864386202680 9.12322481510785
C 4.60640773477319 -5.12545638881534 6.43469033345673
O 5.44942085329973 -4.26720020567934 6.30537267245470
C 3.76594140519359 -5.15378428764238 7.66454335489715
H 3.63301670640401 -4.14763910527105 8.05812818000479
H 4.24870426561832 -5.76403838248895 8.42741814188078
H 2.78772684467946 -5.57927279274453 7.44924067625923
C 6.19834933183428 -7.92276698804357 0.55958376073632
C 6.40569186262460 -4.28717093827028 2.60120244199756
C 6.81495677628314 -3.02917238953772 1.91439342216415
H 6.08745016717816 -2.76842880393942 1.14845365407458
H 7.78940122496020 -3.15624397816789 1.44652269068576
H 6.88093950868344 -2.20861425603919 2.62614632793636
C 7.54032677028337 -8.16485533346496 -0.04214064324563
H 7.55635815651557 -7.83497241237423 -1.07956240750200
H 7.78108151179740 -9.22650300708405 -0.01627491382517
H 8.30583323354188 -7.62089231409053 0.50905516461699
O 5.22091926473735 -8.45541977213169 0.08217900646657
O 7.25230847106848 -4.96026146492510 3.14256133249654
H 6.48738433689384 0.51814748520456 -7.03837818115623
H 4.94978616375659 -1.59849735869520 -7.22600666264716
H 5.85190382771826 0.79420953921104 -5.42142544869404
C 6.61795725666432 0.26975738885630 -5.98660566513529
H 4.35718829087293 -1.25762169804627 -5.59878222697684
C 5.13496138183211 -1.76458247122264 -6.16610455052349
H 7.47233241006725 -1.77670798977000 -7.64337226339368
H 7.58814773141530 0.64098329935824 -5.66307934200905
H 5.05820744572676 -2.83121007985321 -5.96311784974478
C 6.51579152760478 -1.24129779968440 -5.75625440967389
C 7.59817865702268 -1.95776457160224 -6.57681967079802
H 0.83165948292735 -4.82869108686849 0.85351138377121
H -1.44286194759176 -5.48110488526648 1.65033276343279
H 8.58683964938971 -1.61123740233615 -6.28168626435156
H 0.11971625834707 -3.46137300777629 1.72851721034307
H 7.55597539263900 -3.03109076192830 -6.40095089603636
C 0.01985828370853 -4.09238639524890 0.84153631000775
H 1.76716086223481 -0.02252546650577 -0.45224171167334
C -1.34865257293434 -4.74878395309923 0.84281710680453
H -5.12774225108318 -5.64721770603726 1.67570230998313
O 6.76934009429279 -1.54853129418902 -4.36129617639061
H 1.40000753878346 -2.89335168317204 -2.55338892758796
H 1.76952604363256 0.85159550481998 1.07606893220291
H -6.49246429885562 -4.18046543543717 2.51300750538397
H -1.50419080307629 -5.27092486000128 -0.10692977617573
C 2.08229972071905 0.89677370286773 0.03551069861488
O 4.90857969843652 -0.33870781254670 -3.78125004979011
C -4.21982409114012 -5.09052336777783 1.93578063338883
H -5.52186700192925 -2.76155312441063 2.08545062608741
H -3.48862242903960 -5.82915604719866 2.27954067828518
C -5.70562120839410 -3.50429882238180 2.86744195021413
H 3.16803768108318 0.95438986349994 0.00102844928141
C 1.98692631319640 -2.55689594651019 -1.71754748776125
O 0.18698407205261 -3.27593083601593 -0.30513776184371
C 5.85493554647201 -1.04093496287679 -3.47478515590424
O -2.37918341199398 -3.78473756823171 0.99583238132201
H 12.00270029389893 1.80490404778087 -0.62806267466056
O 3.90938685554833 3.64269431475946 4.42939826649219
H 3.58121371553141 -1.78684518102038 -2.91028486497649
O -4.51386702308836 -4.25712147822376 3.04677088951655
C 1.46713844560225 -2.71206638041188 -0.44339616330953
C -3.66961206759209 -4.31680122783103 0.74656682913235
H -7.07667979376371 -2.29093757725814 6.40796499732561
C 3.21673182971276 -1.96512632843841 -1.91475358024650
O 1.19359987974807 1.95903590435588 -1.83306364764058
H 4.68829720700522 5.12267618310781 6.13854956921112
H 7.65795199214155 -2.60208347221754 -2.65522832734828
C 1.46760871708166 2.05688254621176 -0.65767472356054
H -7.08725686909513 -2.28810652993744 4.03023041602853
H -7.42125242513440 -0.96887674529272 8.43428588790788
H 12.98505843756597 3.23551120597537 -0.99496988187090
N 6.08422029604236 -1.36647918230468 -2.13731777865162
H -3.61842094778241 -4.93908730384989 -0.15467791663783
C -6.12758961140947 -2.80419639752368 4.15000219376652
H 3.99609309586022 6.67349797975081 6.57693529158321
C 12.27904258759430 2.80037622505807 -0.29147465761099
H 2.15044468990801 2.01762054493512 3.76901325855927
H 12.76056818533971 2.71948186876774 0.67996713966713
C -6.45008544598719 -1.43784740230064 6.59271293007658
H 5.06668586625592 5.64721808648674 3.05962813264645
C 7.34232047496712 -2.01885066563135 -1.78421663843775
C 4.29651738756811 6.05670037937101 5.72071377665356
C -6.64390441715806 -0.69390603239480 7.73985979376229
H 7.45494456949604 0.60805290652294 -2.49482838903664
H 6.15852963520507 4.87947802568012 4.16647832567973
C 2.99461569704182 4.45762989459459 4.37032698481991
H -6.22525482901870 -3.53709340025929 4.95679240450403
H -4.31769281767888 -3.46968663518852 0.50267313926561
C 2.22461954483483 -2.25662325814626 0.66404934677571
C 1.45861872212262 2.76898314294660 3.43124429305722
C 5.24574047069060 -0.78341195309210 -1.08770538585393
C 5.88019024556329 5.85876881909313 3.75981568385839
C 3.98064129361542 -1.54097247866334 -0.84636406083701
O 1.28112209778471 3.17198744474790 0.11079967261325
H 5.00627696540093 0.24134528318283 -1.38515293425864
H 7.16178131777875 -2.73587019710467 -0.97917805846569
N 3.12781821993591 5.71510863902450 4.93149845965179
H 7.03668678627684 5.35843488604188 1.14426905911561
O -5.15942216938614 -1.84233400582358 4.53259531617546
C 8.44971024248597 0.15133757086698 -2.42860767994572
H 8.32472358212922 2.87492428259787 -2.88493387680076
C -5.45305451707783 -1.10594590636022 5.68835492933192
H 7.77056041345390 4.49072689577142 2.46790292135910
H 8.63968904754273 -0.25012531380503 -3.43097656742234
N 11.09335230914916 3.64851852573049 -0.17671707833269
N 10.73718901798159 4.21279551778413 0.95345213006320
C 1.74051665209573 4.10733635923180 3.69661401598240
O 1.62285962343494 -2.29684701476968 1.93095352106534
H 0.10564172714473 1.40409703986055 2.51571000537422
C 8.40663554390323 -0.99225325022372 -1.41770020365321
C 5.37163285614157 6.74503587106007 4.89305650398399
H 9.42178939969244 2.16486512684760 -4.04063034678717
C 3.48116668740486 -1.71178774728551 0.43947287805860
C -5.83992602929580 0.39048303515012 8.00226337374472
C 9.33638872089095 2.46489383381686 -2.98888368099602
C 7.69410874327952 5.48186454295560 2.01010462867297
C 0.32859595764040 2.42899208125877 2.75347767220220
H 8.19728577936801 -0.58139344268754 -0.42320098346795
H -5.98663617943514 0.96357334717466 8.90342910580720
H 4.97641242044110 7.68013489357611 4.47974817978213
C 7.07019393259770 6.45365985066898 3.01337107195174
H -0.78035824741615 2.70838059635213 -1.65492249675391
H 5.82713145795466 -0.71116978872644 -0.16562522543226
H 2.34009515297851 6.36273237101001 4.98855784080672
C 10.27135534296874 4.02405442582629 -1.25316610022634
H 0.77965965391035 4.49150212720190 -1.36841372025620
C 0.34604888956654 4.04963573421195 -0.46461501058539
C 9.47174867189033 1.23314038907843 -2.09439140593179
H 6.21306106780279 7.03608853801307 5.53405875253058
C -4.64307334262255 0.03426276313661 5.94210439858632
N 9.69515686521840 4.94202858351369 0.63667671260892
C 0.82429547345106 5.07214812406601 3.27312603421476
C -4.84663418672406 0.74992445846140 7.11239056400935
H 9.39280187773538 -1.46579044690357 -1.33695801162988
C 2.52383290955656 -2.53187778821040 2.99516110097514
C 10.36173484645424 3.55266947218153 -2.66228596295543
H -0.40926154459758 5.78563482401376 -4.54093452748166
H 1.47492952513788 -0.25089262040752 3.94519836896096
C -0.96487406228922 3.32251211151614 -0.76109342268403
H 6.78094126286758 7.38413844303179 2.51260056713878
H 4.04408348098221 -1.33006900225139 1.27010260859527
O -1.27589294068568 2.36894540796225 0.24946958900769
H 9.36100965915670 1.53169913071900 -1.04514649434257
H 7.83318533602682 6.74833147051582 3.74029830153706
N -0.53608522839769 3.38627273416803 2.33489117379965
C 9.07742020953830 5.90400170195119 1.55809067783816
H 0.18307536372663 4.85998380130243 0.25000664201314
H 1.02574440061918 6.11442963114016 3.44308770536514
H 3.24091075194927 -3.29552168936004 2.67140296558716
H 1.24501298541638 -3.91133269185977 4.04599340545765
H 2.30935007009741 -0.88039922134801 5.37412546379448
C 1.32583036252289 -0.75004445071301 4.90788679042259
C -0.30328813572292 4.69837486608982 2.60676217448201
C 9.35368102860488 4.85188832648683 -0.70989079891944
O -3.68872457414384 0.34713884775453 4.96327529796149
H 10.48461722013516 0.82213430137063 -2.17254938117394
C 1.76935549094336 -2.96901407906404 4.23786158172010
H 3.08072521693752 -1.60838284911599 3.17777809065908
O 0.78468677610337 -2.03197048323131 4.63630760935838
H 9.04525815136177 6.88082947083355 1.06956268829715
C -1.47393490126636 5.62997924238600 -4.37772169434882
H 9.74133197398095 6.00691173254003 2.42072013523845
H -1.91701728660474 5.25980308981921 -5.30070952636409
C -1.66394312934528 2.91651566298702 1.51224401351493
H 10.24164799438906 4.41080469664602 -3.33392002442683
H -4.21982266171073 1.59051287082580 7.34546313255017
H 11.37213961180140 3.17318868088343 -2.84710457275091
H -2.02699284582600 2.01779108330785 2.02820975679926
C -1.70093428849910 4.66090300076265 -3.26566147207481
O -1.85928192655073 5.22173705179493 -2.03136689352335
O -1.71582329748221 3.46973217814760 -3.49242725636207
C -2.18522407649374 4.22958670170092 -1.07213430957749
H -1.00498419301161 5.44127587296588 2.27719689654807
H -2.98095101670851 3.63570441001278 -1.54366461776424
O -0.81872913078761 0.37013842975205 5.15859692168384
H -1.92533231398782 6.59192317313117 -4.13950624242082
H 8.52073448221340 5.34348817367445 -1.17882897191824
C -2.93427464894144 1.53311706237697 5.17111675598250
C 0.41386591677091 0.08279120497265 5.79716786289786
H 2.44409307577928 -3.14306714043355 5.08408713794131
H -2.70794350176253 1.92873617995752 4.17577550997542
H -2.05202641798732 5.67740514610876 0.48009792435611
C -2.87143969953729 3.88285453095891 1.41144730850611
C -2.75531331955268 4.87669052340193 0.21225770599352
H 0.19333230525721 -0.45564980593529 6.72499805960800
C -1.63719818004751 1.25514559929130 5.90939298508224
H -3.56050042191961 2.29357588717089 5.64864690878692
H -1.83670849958286 0.79160631329803 6.88079034931082
H 0.88599988853717 1.03482947470082 6.06602988577818
H -2.91467548357592 4.48352700204449 2.33341065167450
O -4.06972537872955 3.12756081075064 1.41818994025308
O -4.12247623525396 3.58348729594548 3.65590012380734
O -3.97838705634099 5.57888706280399 -0.00643015375985
H -1.07222324554935 2.17820382160180 6.08278211765635
C -4.55923070902510 2.99853325480438 2.68800275027583
O -4.87820663597282 3.74998261305422 -1.09080455601699
C -4.96210837363128 4.87269884245654 -0.64694119808945
H -6.48915383645158 2.48942818800623 3.43904421832574
C -5.68701792996849 2.03761359176757 2.85836847467461
H -6.08286946178475 1.73968204002062 1.88937752757289
H -5.34264119472753 1.14520542220997 3.38055342215146
C -6.25320205501129 5.60842327598376 -0.80835560395180
H -6.43775163853177 5.82495709990444 -1.85930588014822
H -7.07964745035899 5.00811353830861 -0.43208437391072
H -6.22817243254730 6.54798847579157 -0.25884752875408
$constrain
force constant=0.1
distance: 144,329,auto # constrain distance between atoms #144 and
329 at the current value
$scan
1: 12.0,82.0,200 # scan distance no. 1 from 12˚A to 82˚A in # 200
steps
$opt
maxcycle=15 # partial geometry relaxation for 15 steps
$end
+4
Watch the scan (with, e.g., molden) in the xtbscan.log file and determine the two native resting positions of the molecular muscle and when it starts to break apart artificially.
Optional
Try the scan with maxcycle=5 and see what happens. This reduces the number of optimization steps for each point in the PES scan to speed up the scan.